beta-D-Glucopyranoside, 1,4a,5,6,7,7a-hexahydro-7-hydroxy-4-methylcyclopenta(c)pyran-1-yl

Details

• Internal ID: 8eaf1bec-3cda-4786-9133-4de383cc19e9
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(7-hydroxy-4-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl)oxy]oxane-3,4,5-triol
• SMILES (Canonical): CC1=COC(C2C1CCC2O)OC3C(C(C(C(O3)CO)O)O)O
• SMILES (Isomeric): CC1=COC(C2C1CCC2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
• InChI: InChI=1S/C15H24O8/c1-6-5-21-14(10-7(6)2-3-8(10)17)23-15-13(20)12(19)11(18)9(4-16)22-15/h5,7-20H,2-4H2,1H3/t7?,8?,9-,10?,11-,12+,13-,14?,15+/m1/s1
• InChI Key: WTAMLWRKDUICLU-GZVQKPGOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₈
• Molecular Weight: 332.35 g/mol
• Exact Mass: 332.14711772 g/mol
• Topological Polar Surface Area (TPSA): 129.00 Ų
• XlogP: -1.50

Synonyms

• beta-D-Glucopyranoside, 1,4a,5,6,7,7a-hexahydro-7-hydroxy-4-methylcyclopenta(c)pyran-1-yl
• 83889-89-8
• DTXSID901004020
• 7-Hydroxy-4-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl hexopyranoside

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.08%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.47%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.96%	97.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.57%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	86.40%	94.73%
CHEMBL226	P30542	Adenosine A1 receptor	85.42%	95.93%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	83.73%	83.57%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.38%	95.89%
CHEMBL2581	P07339	Cathepsin D	82.83%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.43%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.86%	89.00%

Plants that contains it

• Catharanthus roseus
• Mentzelia decapetala

Cross-Links

• PubChem: 158588
• LOTUS: LTS0153131
• wikiData: Q82998794